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author:

Wen, Jun (Wen, Jun.) [1] | Reid, Michael F. (Reid, Michael F..) [2] | Ning, Lixin (Ning, Lixin.) [3] | Zhang, Jie (Zhang, Jie.) [4] | Zhang, Yongfan (Zhang, Yongfan.) [5] | Duan, Chang-Kui (Duan, Chang-Kui.) [6] | Yin, Min (Yin, Min.) [7]

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EI

Abstract:

Wavefunction-based ab-initio calculations of the electric-dipole moments of 4fN-4fN transitions of lanthanide ions are performed to extract the Atpλ intensity parameters. The extraction method is an extension of our earlier calculations of crystal-field (CF) parameters for lanthanide ions in crystals. The CASSCF/RASSI-SO (Complete-Active-Space Self-Consistent-Field/Restricted-Active-Space State-Interaction Spin-Orbit) calculations have been carried out on the chosen model system of CaF2: Ce3+ with an interstitial fluoride ion (Fi-) on z-axis (Ce3+ ion occupying the C4v symmetry site). In consideration of the site symmetry and the coordination situation of Ce3+ ion at C4v site in CaF2 as well as the superposition model (SM), the calculated intensity parameters for Ce3+ ion can be classified into three categories, and detailed discussions are then given. © 2013 Elsevier B.V. All rights reserved.

Keyword:

Calcium fluoride Calculations Cerium compounds Dipole moment Electric dipole moments Fluorine compounds Fluorspar Hydrogen bonds Ions Large scale systems Rare earth elements

Community:

  • [ 1 ] [Wen, Jun]School of Physics and Electric Engineering, Anqing Normal University, Anqing; 246011, China
  • [ 2 ] [Wen, Jun]Department of Physics, University of Science and Technology of China, Hefei; 230026, China
  • [ 3 ] [Reid, Michael F.]Department of Physics and Astronomy, MacDiarmid Institute for Advanced Materials and Nanotechnology, University of Canterbury, Christchurch; PB4800, New Zealand
  • [ 4 ] [Ning, Lixin]Department of Physics, Anhui Normal University, Wuhu; 241000, China
  • [ 5 ] [Zhang, Jie]School of Physics and Electric Engineering, Anqing Normal University, Anqing; 246011, China
  • [ 6 ] [Zhang, Yongfan]Department of Chemistry, Fuzhou University, Fuzhou; Fujian; 350002, China
  • [ 7 ] [Duan, Chang-Kui]Department of Physics, University of Science and Technology of China, Hefei; 230026, China
  • [ 8 ] [Yin, Min]Department of Physics, University of Science and Technology of China, Hefei; 230026, China

Reprint 's Address:

  • [wen, jun]school of physics and electric engineering, anqing normal university, anqing; 246011, china;;[wen, jun]department of physics, university of science and technology of china, hefei; 230026, china

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Source :

Journal of Luminescence

ISSN: 0022-2313

Year: 2014

Volume: 152

Page: 54-57

2 . 7 1 9

JCR@2014

3 . 3 0 0

JCR@2023

ESI HC Threshold:213

JCR Journal Grade:1

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 13

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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